2-acetyl-5-ethyl-4-fluorobenzonitrile

C11H10FNO — CID 131325165

IUPAC2-acetyl-5-ethyl-4-fluorobenzonitrile
SMILESCCc1cc(C#N)c(C(C)=O)cc1F
InChIInChI=1S/C11H10FNO/c1-3-8-4-9(6-13)10(7(2)14)5-11(8)12/h4-5H,3H2,1-2H3
InChIKeyUUIKYOUFGGTDJL-UHFFFAOYSA-N
MW191.20 g/mol
LogP2.46
Rot. Bonds2

About 2-acetyl-5-ethyl-4-fluorobenzonitrile

2-acetyl-5-ethyl-4-fluorobenzonitrile (PubChem CID 131325165) has the molecular formula C11H10FNO and a molecular weight of 191.20 g/mol. Its IUPAC name is 2-acetyl-5-ethyl-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-acetyl-5-ethyl-4-fluorobenzonitrile
PubChem CID131325165
Molecular FormulaC11H10FNO
Molecular Weight191.20 g/mol
Exact Mass191.07
IUPAC Name2-acetyl-5-ethyl-4-fluorobenzonitrile
SMILESCCc1cc(C#N)c(C(C)=O)cc1F
InChIInChI=1S/C11H10FNO/c1-3-8-4-9(6-13)10(7(2)14)5-11(8)12/h4-5H,3H2,1-2H3
InChIKeyUUIKYOUFGGTDJL-UHFFFAOYSA-N
XLogP2.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetyl-4-ethyl-5-fluorobenzonitrile
CID 131325163
2-acetyl-3-ethyl-5-fluorobenzonitrile
CID 131325161
1-(5-ethyl-4-fluoro-2-methylphenyl)ethanone
CID 117278348
5-acetyl-4-ethyl-2-hydroxybenzonitrile
CID 131349259
4-acetyl-5-ethyl-2-formylbenzonitrile
CID 171031097
5-acetyl-2-ethyl-4-iodobenzonitrile
CID 131565810
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
2-acetyl-4,5-dibromobenzonitrile
CID 171007294
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
5-acetyl-2-chloro-4-fluorobenzonitrile
CID 171005519
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
CID 171030848

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-ethyl-4-fluorobenzonitrile?
The IUPAC name of 2-acetyl-5-ethyl-4-fluorobenzonitrile (CID 131325165) is 2-acetyl-5-ethyl-4-fluorobenzonitrile.
What is the SMILES notation for 2-acetyl-5-ethyl-4-fluorobenzonitrile?
The canonical SMILES for 2-acetyl-5-ethyl-4-fluorobenzonitrile is CCc1cc(C#N)c(C(C)=O)cc1F.
What is the InChIKey of 2-acetyl-5-ethyl-4-fluorobenzonitrile?
The InChIKey is UUIKYOUFGGTDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO/c1-3-8-4-9(6-13)10(7(2)14)5-11(8)12/h4-5H,3H2,1-2H3.
What are the key properties of 2-acetyl-5-ethyl-4-fluorobenzonitrile?
2-acetyl-5-ethyl-4-fluorobenzonitrile has a molecular weight of 191.20 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-ethyl-4-fluorobenzonitrile is sourced from PubChem (CID 131325165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).